I'm trying to perform a triplicate of my molecular dynamics simulation. Some published works use this technique but do not specify which and where the change is made. If anyone can help me, I'd really appreciate it!
Ayaz Anwar
Triplicate mean that you run same system with different initial velocity three times and them use the average for analysis.
You can start each MD for three times from the energy minimized structure and perform NVT, NPT and then MD. Here you go, you did triplicate MD.
0 votes
0 thanks
Bartosz Trzaskowski
As Ayaz Anwar suggested above, this is that simple. The only thing to make sure is that your initial velocities are produced randomly (based on random or pseudorandom number generator) and then run the simulation three times.
0 votes
0 thanks
More Jessika de Oliveira Viana's questions See All
Similar questions and discussions